Atomistic simulation of shear now of linear alkane and polyethylene liquids: A 56-year retrospective

BJ Edwards and MHN Sefiddashti and B Khomami, JOURNAL OF RHEOLOGY, 66, 415-489 (2022).

DOI: 10.1122/8.0000365

Atomistic simulations of alkanes and polyethylenes have grown in utility and application over a 50-year period beginning at the earliest days of molecular dynamics research. This retrospective covers this period of time, aiming to present a coherent history of the development and implementation of nonequilibrium molecular dynamics simulations to one rather limited but immensely practical subject area, that of shear flows of linear, monodisperse alkane and polyethylene liquids. The development of accurate potential models to describe the energetic interactions between methyl and methylene groups is discussed at length from a historical perspective, as pertaining to the evolution of realistic united-atom models used in contemporary simulations. Molecular dynamics methodology is presented as relevant to the limited subject matter of the Review. Most importantly, the results of simulations tracing back 50 years are summarized for relevant published works known to the authors, building over time a coherent history of the subject and delineating the major impacts of the combined body of work on the field of polymer rheology, 50 years after its inception. (C) 2022 The Society of Rheology.

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